UCSF

ZINC56828485

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 29 Yes

Popular Name: (2S)-1-(4-tert-butylphenyl)sulfonyl-2-methyl-4-[3-(4-pyridyl)propyl]piperazine (2S)-1-(4-tert-butylphenyl)sulfo…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.21 8.41 -10.58 0 5 0 54 415.603 7 ↓
Mid Mid (pH 6-8) 4.21 10.64 -52.19 1 5 1 55 416.611 7 ↓
Lo Low (pH 4.5-6) 4.21 11.09 -99.54 2 5 2 56 417.619 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 47 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1 0.43 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )